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Title: Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

Abstract

Mixed anion compounds in the Fm$$\bar{3}$$m vacancy ordered perovskite structure were synthesized and characterized experimentally and computationally with a focus on compounds where A = Cs+. Pure anion Cs2SnX6 compounds were formed with X = Cl, Br, and I using a room temperature solution phase method. Mixed anion compounds were formed as solid solutions of Cs2SnCl6 and Cs2SnBr6 and a second series from Cs2SnBr6 and Cs2SnI6. Single phase structures formed across the entirety of both composition series with no evidence of long-range anion ordering observed by diffraction. A distortion of the cubic A2BX6 structure was identified in which the spacing of the BX6 octahedra changes to accommodate the A site cation without reduction of overall symmetry. Optical band gap values varied with anion composition between 4.89 eV in Cs2SnCl6 to 1.35 eV in Cs2SnI6 but proved highly nonlinear with changes in composition. In mixed halide compounds, it was found that lower energy optical transitions appeared that were not present in the pure halide compounds, and this was attributed to lowering of the local symmetry within the tin halide octahedra. The electronic structure was characterized by photoemission spectroscopy, and Raman spectroscopy revealed vibrational modes in the mixed halide compounds that could be assigned to particular mixed halide octahedra. This analysis was used to determine the distribution of octahedra types in mixed anion compounds, which was found to be consistent with a near-random distribution of halide anions throughout the structure, although some deviations from random halide distribution were noted in mixed iodide–bromide compounds, where the larger iodide anions preferentially adopted trans configurations.

Authors:
 [1];  [2];  [1];  [1]; ORCiD logo [3];  [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. College London (United Kingdom)
  2. Univ. College London (United Kingdom); Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.; Univ. College London (United Kingdom). Thomas Young Center
  3. Imperial College, London (United Kingdom)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); European Research Council (ERC); Engineering and Physical Sciences Research Council (EPSRC)
OSTI Identifier:
1766470
Grant/Contract Number:  
AC02-05CH11231; 758345; EP/L000202; EP/N01572X/1
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 31; Journal Issue: 22; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemical structure; anions; inorganic compounds; perovskites; halogens

Citation Formats

Karim, Maham S., Ganose, Alex M., Pieters, Laura, Winnie Leung, W. W., Wade, Jessica, Zhang, Lina, Scanlon, David O., and Palgrave, Robert G. Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites. United States: N. p., 2019. Web. doi:10.1021/acs.chemmater.9b03267.
Karim, Maham S., Ganose, Alex M., Pieters, Laura, Winnie Leung, W. W., Wade, Jessica, Zhang, Lina, Scanlon, David O., & Palgrave, Robert G. Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites. United States. https://doi.org/10.1021/acs.chemmater.9b03267
Karim, Maham S., Ganose, Alex M., Pieters, Laura, Winnie Leung, W. W., Wade, Jessica, Zhang, Lina, Scanlon, David O., and Palgrave, Robert G. Tue . "Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites". United States. https://doi.org/10.1021/acs.chemmater.9b03267. https://www.osti.gov/servlets/purl/1766470.
@article{osti_1766470,
title = {Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites},
author = {Karim, Maham S. and Ganose, Alex M. and Pieters, Laura and Winnie Leung, W. W. and Wade, Jessica and Zhang, Lina and Scanlon, David O. and Palgrave, Robert G.},
abstractNote = {Mixed anion compounds in the Fm$\bar{3}$m vacancy ordered perovskite structure were synthesized and characterized experimentally and computationally with a focus on compounds where A = Cs+. Pure anion Cs2SnX6 compounds were formed with X = Cl, Br, and I using a room temperature solution phase method. Mixed anion compounds were formed as solid solutions of Cs2SnCl6 and Cs2SnBr6 and a second series from Cs2SnBr6 and Cs2SnI6. Single phase structures formed across the entirety of both composition series with no evidence of long-range anion ordering observed by diffraction. A distortion of the cubic A2BX6 structure was identified in which the spacing of the BX6 octahedra changes to accommodate the A site cation without reduction of overall symmetry. Optical band gap values varied with anion composition between 4.89 eV in Cs2SnCl6 to 1.35 eV in Cs2SnI6 but proved highly nonlinear with changes in composition. In mixed halide compounds, it was found that lower energy optical transitions appeared that were not present in the pure halide compounds, and this was attributed to lowering of the local symmetry within the tin halide octahedra. The electronic structure was characterized by photoemission spectroscopy, and Raman spectroscopy revealed vibrational modes in the mixed halide compounds that could be assigned to particular mixed halide octahedra. This analysis was used to determine the distribution of octahedra types in mixed anion compounds, which was found to be consistent with a near-random distribution of halide anions throughout the structure, although some deviations from random halide distribution were noted in mixed iodide–bromide compounds, where the larger iodide anions preferentially adopted trans configurations.},
doi = {10.1021/acs.chemmater.9b03267},
journal = {Chemistry of Materials},
number = 22,
volume = 31,
place = {United States},
year = {Tue Nov 05 00:00:00 EST 2019},
month = {Tue Nov 05 00:00:00 EST 2019}
}

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Exploring the PbS–Bi 2 S 3 Series for Next Generation Energy Conversion Materials
journal, May 2017


Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites
journal, December 2017


Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors
journal, January 2019


Optical and Electrical Properties of Perovskite Variant (CH 3 NH 3 ) 2 SnI 6
journal, April 2018

  • Funabiki, Fuji; Toda, Yoshitake; Hosono, Hideo
  • The Journal of Physical Chemistry C, Vol. 122, Issue 20
  • DOI: 10.1021/acs.jpcc.8b01820

Defect Perovskites under Pressure: Structural Evolution of Cs 2 SnX 6 (X = Cl, Br, I)
journal, September 2018

  • Bounos, Giannis; Karnachoriti, Maria; Kontos, Athanassios G.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 42
  • DOI: 10.1021/acs.jpcc.8b08449

Rain on Methylammonium Lead Iodide Based Perovskites: Possible Environmental Effects of Perovskite Solar Cells
journal, April 2015

  • Hailegnaw, Bekele; Kirmayer, Saar; Edri, Eran
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 9
  • DOI: 10.1021/acs.jpclett.5b00504

Octahedral Rotation Preferences in Perovskite Iodides and Bromides
journal, February 2016


High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites
journal, December 2015


Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
journal, July 2013

  • Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G.
  • Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038
  • DOI: 10.1021/ic401215x

Air-Stable Molecular Semiconducting Iodosalts for Solar Cell Applications: Cs2SnI6 as a Hole Conductor
journal, October 2014

  • Lee, Byunghong; Stoumpos, Constantinos C.; Zhou, Nanjia
  • Journal of the American Chemical Society, Vol. 136, Issue 43, p. 15379-15385
  • DOI: 10.1021/ja508464w

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics
journal, August 2017

  • Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas
  • Journal of the American Chemical Society, Vol. 139, Issue 32
  • DOI: 10.1021/jacs.7b04981

Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells
journal, March 2013

  • Noh, Jun Hong; Im, Sang Hyuk; Heo, Jin Hyuck
  • Nano Letters, Vol. 13, Issue 4, p. 1764-1769
  • DOI: 10.1021/nl400349b

The emergence of perovskite solar cells
journal, July 2014

  • Green, Martin A.; Ho-Baillie, Anita; Snaith, Henry J.
  • Nature Photonics, Vol. 8, Issue 7, p. 506-514
  • DOI: 10.1038/nphoton.2014.134

Oxidation states and ionicity
journal, October 2018


(Fe,Ni)2P allabogdanite can be an ambient pressure phase in iron meteorites
journal, June 2020

  • Litasov, Konstantin D.; Bekker, Tatyana B.; Sagatov, Nursultan E.
  • Scientific Reports, Vol. 10, Issue 1
  • DOI: 10.1038/s41598-020-66039-0

Mössbauer spectra of tin(IV) iodide complexes
journal, January 1999

  • Tudela, David; Sánchez-Herencia, Antonio J.; Díaz, Marcos
  • Journal of the Chemical Society, Dalton Transactions, Issue 22
  • DOI: 10.1039/a905917b

Vibrational spectra of halides and complex halides. Part I. Hexahalogenoplatinates
journal, January 1967

  • Adams, D. M.; Morris, D. M.
  • Journal of the Chemical Society A: Inorganic, Physical, Theoretical
  • DOI: 10.1039/j19670001666

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Direct calorimetric verification of thermodynamic instability of lead halide hybrid perovskites
journal, June 2016

  • Nagabhushana, G. P.; Shivaramaiah, Radha; Navrotsky, Alexandra
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 28
  • DOI: 10.1073/pnas.1607850113

Phonon Broadening of X-Ray Photoemission Linewidths
journal, October 1974


A hybrid least squares and principal component analysis algorithm for Raman spectroscopy
conference, August 2011

  • Van de Sompel, D.; Garai, E.; Zavaleta, C.
  • 2011 Annual International Conference of the IEEE Engineering in Medicine and Biology Society
  • DOI: 10.1109/iembs.2011.6091762

THE CRYSTAL STRUCTURE OF K 2 TeBr 6
journal, December 1964

  • Brown, I. D.
  • Canadian Journal of Chemistry, Vol. 42, Issue 12
  • DOI: 10.1139/v64-409

Crystal structure of dicaesium oxopentachloromolybdate(V), Cs2(MoOCl5)
journal, September 2003

  • Mi, J. -X.; Feng, X. -C.; Mao, S. -Y.
  • Zeitschrift für Kristallographie - New Crystal Structures, Vol. 218, Issue 3
  • DOI: 10.1524/ncrs.2003.218.3.271

sumo: Command-line tools for plotting and analysis of periodic ab initio calculations
journal, August 2018

  • M. Ganose, Alex; J. Jackson, Adam; O. Scanlon, David
  • Journal of Open Source Software, Vol. 3, Issue 28
  • DOI: 10.21105/joss.00717